2-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 832548
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C21H28N2O3/c1-16-6-5-7-17(10-16)26-18-12-22(13-18)20(25)14-23-15-21(11-19(23)24)8-3-2-4-9-21/h5-7,10,18H,2-4,8-9,11-15H2,1H3
• InChIKey: HEWYZQUHVWJOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-[3-(3-methylphenoxy)azetidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.42508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4211264
• LogD (pH = 7.4): 2.4211264
• Log P: 2.4211266
• 摩尔折射率: 99.0199 cm^3
• 极化性: 38.786312 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4